ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate

C16H20O4 — CID 101214571

IUPACethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)C1(C(=O)c2ccccc2)CCCC1
InChIInChI=1S/C16H20O4/c1-2-20-15(19)14(18)16(10-6-7-11-16)13(17)12-8-4-3-5-9-12/h3-5,8-9,14,18H,2,6-7,10-11H2,1H3/t14-/m1/s1
InChIKeyLPQYZKTVUOKYKG-CQSZACIVSA-N
MW276.33 g/mol
LogP2.35
Rot. Bonds5

About ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate

ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate (PubChem CID 101214571) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate
PubChem CID101214571
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Nameethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)C1(C(=O)c2ccccc2)CCCC1
InChIInChI=1S/C16H20O4/c1-2-20-15(19)14(18)16(10-6-7-11-16)13(17)12-8-4-3-5-9-12/h3-5,8-9,14,18H,2,6-7,10-11H2,1H3/t14-/m1/s1
InChIKeyLPQYZKTVUOKYKG-CQSZACIVSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzoylcyclohexyl)butyl hydrogen carbonate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate (CID 101214571) is ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate is CCOC(=O)[C@@H](O)C1(C(=O)c2ccccc2)CCCC1.
What is the InChIKey of ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate?
The InChIKey is LPQYZKTVUOKYKG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-20-15(19)14(18)16(10-6-7-11-16)13(17)12-8-4-3-5-9-12/h3-5,8-9,14,18H,2,6-7,10-11H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate?
ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate has a molecular weight of 276.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(1-benzoylcyclopentyl)-2-hydroxyacetate is sourced from PubChem (CID 101214571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).